PubChemLite - (4r)-n-[(2-chlorophenyl)methyl]-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide (C31H34ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4Cl)(C)C)O

InChI

InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1

InChIKey

ZGQZLXSZBYZZLN-DOEKTCAHSA-N

Compound name

(4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	596.19808	236.9
[M+Na]+	618.18002	238.0
[M-H]-	594.18352	244.9
[M+NH4]+	613.22462	240.8
[M+K]+	634.15396	232.9
[M+H-H2O]+	578.18806	229.1
[M+HCOO]-	640.18900	241.2
[M+CH3COO]-	654.20465	256.2
[M+Na-2H]-	616.16547	230.2
[M]+	595.19025	239.8
[M]-	595.19135	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.19808

236.9

[M+Na]+

618.18002

238.0

[M-H]-

594.18352

244.9

[M+NH4]+

613.22462

240.8

[M+K]+

634.15396

232.9

[M+H-H2O]+

578.18806

229.1

[M+HCOO]-

640.18900

241.2

[M+CH3COO]-

654.20465

256.2

[M+Na-2H]-

616.16547

230.2

[M]+

595.19025

239.8

[M]-

595.19135

239.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(4r)-n-[(2-chlorophenyl)methyl]-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe